REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cpg_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK KG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.840 122.240 120.400 0.001 0.000 2.592 2 K HA 0.327 4.647 4.320 0.000 0.000 0.265 2 K C -1.434 175.166 176.600 0.000 0.000 1.006 2 K CA -0.383 55.905 56.287 0.001 0.000 0.907 2 K CB 1.559 34.060 32.500 0.001 0.000 1.309 2 K HN 0.262 nan 8.250 nan 0.000 0.452 3 K N 3.625 124.025 120.400 -0.000 0.000 2.172 3 K HA 0.353 4.673 4.320 0.000 0.000 0.276 3 K C 0.127 176.726 176.600 -0.001 0.000 1.013 3 K CA -0.537 55.750 56.287 -0.001 0.000 0.913 3 K CB 1.318 33.817 32.500 -0.001 0.000 1.055 3 K HN 0.550 nan 8.250 nan 0.000 0.461 4 R N 1.219 121.718 120.500 -0.002 0.000 2.543 4 R HA 0.518 4.858 4.340 0.000 0.000 0.268 4 R C -0.524 175.774 176.300 -0.003 0.000 1.067 4 R CA -0.810 55.289 56.100 -0.002 0.000 1.142 4 R CB 0.498 30.796 30.300 -0.002 0.000 1.110 4 R HN 0.282 nan 8.270 nan 0.000 0.549 5 L N -0.208 121.012 121.223 -0.004 0.000 2.611 5 L HA 0.253 4.593 4.340 0.000 0.000 0.260 5 L C -1.355 175.511 176.870 -0.006 0.000 0.924 5 L CA -0.003 54.834 54.840 -0.006 0.000 0.901 5 L CB 2.617 44.672 42.059 -0.007 0.000 1.369 5 L HN 0.543 nan 8.230 nan 0.000 0.415 6 T N 5.841 120.391 114.554 -0.007 0.000 2.767 6 T HA 0.728 5.078 4.350 0.000 0.000 0.284 6 T C -0.116 174.578 174.700 -0.009 0.000 0.973 6 T CA -0.191 61.904 62.100 -0.007 0.000 0.996 6 T CB 0.641 69.506 68.868 -0.006 0.000 0.927 6 T HN 0.587 nan 8.240 nan 0.000 0.456 7 I N 0.158 120.722 120.570 -0.010 0.000 3.067 7 I HA 0.861 5.031 4.170 0.000 0.000 0.312 7 I C -0.373 175.737 176.117 -0.012 0.000 1.073 7 I CA -1.128 60.164 61.300 -0.013 0.000 1.016 7 I CB 2.563 40.554 38.000 -0.016 0.000 1.227 7 I HN 0.558 nan 8.210 nan 0.000 0.456 8 T N 1.975 116.521 114.554 -0.013 0.000 2.824 8 T HA 0.754 5.104 4.350 0.000 0.000 0.282 8 T C -0.749 173.942 174.700 -0.015 0.000 0.993 8 T CA -0.634 61.458 62.100 -0.012 0.000 0.967 8 T CB 1.626 70.487 68.868 -0.011 0.000 0.960 8 T HN 0.412 nan 8.240 nan 0.000 0.441 9 L N 1.542 122.757 121.223 -0.013 0.000 2.371 9 L HA 0.596 4.936 4.340 0.000 0.000 0.262 9 L C 0.568 177.431 176.870 -0.011 0.000 1.006 9 L CA -0.766 54.065 54.840 -0.014 0.000 0.818 9 L CB 2.077 44.127 42.059 -0.014 0.000 1.354 9 L HN 0.869 nan 8.230 nan 0.000 0.415 10 S N 0.649 116.342 115.700 -0.011 0.000 2.563 10 S HA -0.049 4.421 4.470 0.000 0.000 0.294 10 S C 1.209 175.804 174.600 -0.007 0.000 1.279 10 S CA 0.100 58.294 58.200 -0.009 0.000 1.069 10 S CB 0.340 63.535 63.200 -0.009 0.000 0.828 10 S HN 0.641 nan 8.310 nan 0.000 0.497 11 E N 3.548 123.745 120.200 -0.006 0.000 2.160 11 E HA -0.144 4.206 4.350 0.000 0.000 0.195 11 E C 2.022 178.620 176.600 -0.004 0.000 0.991 11 E CA 1.902 58.300 56.400 -0.005 0.000 0.810 11 E CB -0.329 29.369 29.700 -0.004 0.000 0.742 11 E HN 0.558 nan 8.360 nan 0.000 0.466 12 S N -1.089 114.609 115.700 -0.004 0.000 2.368 12 S HA -0.112 4.358 4.470 0.000 0.000 0.225 12 S C 1.938 176.535 174.600 -0.004 0.000 1.030 12 S CA 1.362 59.560 58.200 -0.003 0.000 0.999 12 S CB -0.330 62.868 63.200 -0.003 0.000 0.844 12 S HN 0.213 nan 8.310 nan 0.000 0.459 13 V N 1.760 121.671 119.914 -0.006 0.000 2.548 13 V HA -0.031 4.089 4.120 0.000 0.000 0.249 13 V C 2.397 178.487 176.094 -0.007 0.000 1.055 13 V CA 1.504 63.799 62.300 -0.008 0.000 1.065 13 V CB -0.692 31.124 31.823 -0.012 0.000 0.681 13 V HN 0.518 nan 8.190 nan 0.000 0.462 14 L N 0.475 121.694 121.223 -0.007 0.000 2.017 14 L HA -0.163 4.177 4.340 0.000 0.000 0.208 14 L C 2.365 179.232 176.870 -0.004 0.000 1.073 14 L CA 2.004 56.840 54.840 -0.006 0.000 0.745 14 L CB -0.670 41.385 42.059 -0.006 0.000 0.894 14 L HN 0.348 nan 8.230 nan 0.000 0.432 15 E N -0.582 119.616 120.200 -0.003 0.000 2.085 15 E HA -0.282 4.068 4.350 0.000 0.000 0.194 15 E C 1.936 178.535 176.600 -0.001 0.000 0.994 15 E CA 1.421 57.820 56.400 -0.002 0.000 0.801 15 E CB -0.267 29.432 29.700 -0.002 0.000 0.743 15 E HN 0.602 nan 8.360 nan 0.000 0.453 16 N N 0.656 119.355 118.700 -0.001 0.000 2.188 16 N HA -0.157 4.583 4.740 0.000 0.000 0.184 16 N C 1.787 177.297 175.510 -0.000 0.000 1.018 16 N CA 0.549 53.599 53.050 -0.000 0.000 0.858 16 N CB -0.036 38.451 38.487 0.000 0.000 0.989 16 N HN 0.085 nan 8.380 nan 0.000 0.426 17 L N 0.987 122.209 121.223 -0.002 0.000 2.017 17 L HA -0.052 4.288 4.340 0.000 0.000 0.208 17 L C 2.151 179.021 176.870 -0.001 0.000 1.073 17 L CA 1.860 56.699 54.840 -0.002 0.000 0.745 17 L CB -1.162 40.894 42.059 -0.005 0.000 0.894 17 L HN 0.179 nan 8.230 nan 0.000 0.432 18 E N 0.266 120.466 120.200 -0.001 0.000 2.070 18 E HA -0.306 4.044 4.350 0.000 0.000 0.197 18 E C 2.305 178.905 176.600 0.000 0.000 1.004 18 E CA 2.058 58.458 56.400 -0.001 0.000 0.805 18 E CB -0.347 29.352 29.700 -0.001 0.000 0.744 18 E HN 0.551 nan 8.360 nan 0.000 0.451 19 K N -0.424 119.977 120.400 0.001 0.000 2.026 19 K HA -0.167 4.153 4.320 0.000 0.000 0.208 19 K C 2.227 178.828 176.600 0.002 0.000 1.048 19 K CA 1.780 58.068 56.287 0.001 0.000 0.929 19 K CB -0.184 32.317 32.500 0.002 0.000 0.713 19 K HN 0.226 nan 8.250 nan 0.000 0.439 20 M N 0.236 119.838 119.600 0.003 0.000 2.086 20 M HA -0.142 4.338 4.480 0.000 0.000 0.261 20 M C 2.426 178.729 176.300 0.004 0.000 1.067 20 M CA 1.592 56.894 55.300 0.004 0.000 1.116 20 M CB -0.354 32.249 32.600 0.005 0.000 1.348 20 M HN 0.304 nan 8.290 nan 0.000 0.407 21 A N 0.632 123.453 122.820 0.003 0.000 1.883 21 A HA -0.194 4.126 4.320 0.000 0.000 0.217 21 A C 2.151 179.737 177.584 0.002 0.000 1.186 21 A CA 1.715 53.753 52.037 0.002 0.000 0.624 21 A CB -0.709 18.291 19.000 0.001 0.000 0.822 21 A HN 0.437 nan 8.150 nan 0.000 0.444 22 R N -0.504 119.997 120.500 0.002 0.000 2.081 22 R HA -0.144 4.196 4.340 0.000 0.000 0.235 22 R C 2.090 178.392 176.300 0.002 0.000 1.131 22 R CA 1.602 57.703 56.100 0.002 0.000 0.960 22 R CB -0.388 29.913 30.300 0.001 0.000 0.856 22 R HN 0.686 nan 8.270 nan 0.000 0.436 23 E N -0.107 120.095 120.200 0.003 0.000 2.209 23 E HA -0.146 4.205 4.350 0.000 0.000 0.196 23 E C 1.641 178.243 176.600 0.003 0.000 0.993 23 E CA 0.950 57.352 56.400 0.003 0.000 0.819 23 E CB 0.117 29.819 29.700 0.004 0.000 0.745 23 E HN 0.222 nan 8.360 nan 0.000 0.477 24 M N -1.317 118.285 119.600 0.004 0.000 2.441 24 M HA 0.163 4.643 4.480 0.000 0.000 0.244 24 M C 1.213 177.515 176.300 0.003 0.000 1.122 24 M CA 0.688 55.990 55.300 0.004 0.000 1.041 24 M CB 0.449 33.051 32.600 0.005 0.000 1.438 24 M HN 0.212 nan 8.290 nan 0.000 0.484 25 G N 2.341 111.142 108.800 0.003 0.000 2.160 25 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 25 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 25 G C -0.275 174.626 174.900 0.002 0.000 1.022 25 G CA 0.573 45.674 45.100 0.002 0.000 0.741 25 G HN 0.454 nan 8.290 nan 0.000 0.508 26 L N -2.798 118.427 121.223 0.002 0.000 2.389 26 L HA 0.981 5.321 4.340 0.000 0.000 0.249 26 L C 0.512 177.383 176.870 0.002 0.000 1.083 26 L CA -0.966 53.876 54.840 0.002 0.000 0.876 26 L CB 0.611 42.672 42.059 0.003 0.000 1.489 26 L HN 0.654 nan 8.230 nan 0.000 0.412 27 S N -0.983 114.718 115.700 0.001 0.000 2.600 27 S HA 0.353 4.823 4.470 0.000 0.000 0.265 27 S C 0.724 175.324 174.600 0.000 0.000 1.325 27 S CA -0.250 57.950 58.200 0.001 0.000 1.002 27 S CB 0.673 63.873 63.200 0.000 0.000 0.921 27 S HN 0.701 nan 8.310 nan 0.000 0.554 28 K N 0.924 121.323 120.400 -0.000 0.000 2.097 28 K HA -0.077 4.243 4.320 0.000 0.000 0.206 28 K C 2.441 179.040 176.600 -0.002 0.000 1.049 28 K CA 1.481 57.767 56.287 -0.001 0.000 0.933 28 K CB -0.443 32.055 32.500 -0.002 0.000 0.717 28 K HN 0.595 nan 8.250 nan 0.000 0.442 29 S N 1.057 116.756 115.700 -0.002 0.000 2.359 29 S HA -0.195 4.275 4.470 0.000 0.000 0.224 29 S C 2.159 176.759 174.600 -0.000 0.000 1.035 29 S CA 1.421 59.620 58.200 -0.002 0.000 1.018 29 S CB -0.270 62.929 63.200 -0.001 0.000 0.876 29 S HN 0.459 nan 8.310 nan 0.000 0.448 30 A N 1.063 123.884 122.820 0.001 0.000 1.933 30 A HA -0.090 4.230 4.320 0.000 0.000 0.218 30 A C 2.113 179.699 177.584 0.004 0.000 1.175 30 A CA 1.835 53.873 52.037 0.003 0.000 0.628 30 A CB -0.594 18.408 19.000 0.003 0.000 0.814 30 A HN 0.450 nan 8.150 nan 0.000 0.444 31 M N -0.058 119.544 119.600 0.003 0.000 2.117 31 M HA -0.047 4.433 4.480 0.000 0.000 0.262 31 M C 1.798 178.101 176.300 0.004 0.000 1.065 31 M CA 1.588 56.891 55.300 0.005 0.000 1.114 31 M CB -0.568 32.034 32.600 0.003 0.000 1.361 31 M HN 0.390 nan 8.290 nan 0.000 0.408 32 I N -1.144 119.426 120.570 0.000 0.000 2.226 32 I HA -0.318 3.852 4.170 0.000 0.000 0.245 32 I C 2.562 178.681 176.117 0.002 0.000 1.100 32 I CA 1.566 62.864 61.300 -0.003 0.000 1.374 32 I CB -0.664 37.331 38.000 -0.008 0.000 1.057 32 I HN 0.401 nan 8.210 nan 0.000 0.413 33 S N 0.354 116.056 115.700 0.004 0.000 2.359 33 S HA -0.175 4.295 4.470 0.000 0.000 0.224 33 S C 2.133 176.742 174.600 0.015 0.000 1.035 33 S CA 1.721 59.926 58.200 0.008 0.000 1.018 33 S CB -0.309 62.895 63.200 0.007 0.000 0.876 33 S HN 0.238 nan 8.310 nan 0.000 0.448 34 V N 2.016 121.938 119.914 0.015 0.000 2.332 34 V HA -0.164 3.956 4.120 0.000 0.000 0.248 34 V C 2.840 178.952 176.094 0.030 0.000 1.055 34 V CA 1.890 64.201 62.300 0.019 0.000 1.038 34 V CB -1.335 30.497 31.823 0.015 0.000 0.651 34 V HN 0.630 nan 8.190 nan 0.000 0.450 35 A N -0.580 122.257 122.820 0.028 0.000 1.930 35 A HA -0.107 4.213 4.320 0.000 0.000 0.217 35 A C 2.205 179.828 177.584 0.066 0.000 1.175 35 A CA 1.544 53.607 52.037 0.043 0.000 0.627 35 A CB -0.462 18.554 19.000 0.027 0.000 0.815 35 A HN 0.501 nan 8.150 nan 0.000 0.443 36 L N -0.983 120.265 121.223 0.043 0.000 2.056 36 L HA -0.175 4.165 4.340 0.000 0.000 0.207 36 L C 2.644 179.567 176.870 0.087 0.000 1.078 36 L CA 1.629 56.503 54.840 0.055 0.000 0.749 36 L CB -0.381 41.691 42.059 0.021 0.000 0.901 36 L HN 0.391 nan 8.230 nan 0.000 0.433 37 E N 0.614 120.849 120.200 0.058 0.000 2.077 37 E HA -0.256 4.094 4.350 0.000 0.000 0.193 37 E C 1.831 178.467 176.600 0.060 0.000 0.989 37 E CA 1.505 57.936 56.400 0.052 0.000 0.800 37 E CB -0.167 29.553 29.700 0.032 0.000 0.746 37 E HN 0.335 nan 8.360 nan 0.000 0.452 38 N N -1.255 117.484 118.700 0.066 0.000 2.166 38 N HA -0.207 4.533 4.740 0.000 0.000 0.186 38 N C 1.676 177.231 175.510 0.074 0.000 1.019 38 N CA 1.322 54.407 53.050 0.059 0.000 0.856 38 N CB -0.325 38.198 38.487 0.060 0.000 0.993 38 N HN 0.270 nan 8.380 nan 0.000 0.426 39 Y N 1.151 121.451 120.300 -0.000 0.000 2.263 39 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 39 Y C 2.308 178.208 175.900 -0.000 0.000 1.130 39 Y CA 1.484 59.584 58.100 -0.000 0.000 1.179 39 Y CB -0.208 38.252 38.460 -0.000 0.000 0.998 39 Y HN 0.042 nan 8.280 nan 0.000 0.532 40 K N 0.937 121.429 120.400 0.153 0.000 2.063 40 K HA -0.200 4.120 4.320 0.000 0.000 0.208 40 K C 1.412 178.002 176.600 -0.017 0.000 1.048 40 K CA 1.349 57.681 56.287 0.075 0.000 0.928 40 K CB -0.149 32.395 32.500 0.072 0.000 0.713 40 K HN 0.234 nan 8.250 nan 0.000 0.442 41 K N 0.451 120.837 120.400 -0.022 0.000 2.300 41 K HA -0.039 4.281 4.320 0.000 0.000 0.212 41 K C 1.080 177.614 176.600 -0.109 0.000 0.822 41 K CA 0.728 56.986 56.287 -0.048 0.000 0.942 41 K CB -1.108 31.375 32.500 -0.029 0.000 0.841 41 K HN 0.429 nan 8.250 nan 0.000 0.818 42 G N 0.000 108.731 108.800 -0.114 0.000 5.446 42 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 42 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 42 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 42 G HN 0.000 nan 8.290 nan 0.000 0.925